Information card for entry 4088464

Structure parameters

• Formula: C65 H102 Cl Ir K N O6 P2
• Calculated formula: C65 H102 Cl Ir K N O6 P2
• SMILES: [Ir]12([P](=Cc3[n]2c(C=P21c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C2)(C)C)ccc3)c1c2c(cc3c1C(CC3(CC)CC)(CC)CC)C(CC2(CC)CC)(CC)CC)[Cl][K]12345[O]6CC[O]1CC[O]3CC[O]4CC[O]5CC[O]2CC6
• Title of publication: Unsymmetrical PNP-Pincer Type Phosphaalkene Ligands Protected by a Fused-Ring Bulky Eind Group: Synthesis and Applications to Rh(I) and Ir(I) Complexes
• Authors of publication: Taguchi, Hiro-omi; Sasaki, Daichi; Takeuchi, Katsuhiko; Tsujimoto, Shota; Matsuo, Tsukasa; Tanaka, Hiromasa; Yoshizawa, Kazunari; Ozawa, Fumiyuki
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 1526
• a: 12.222 ± 0.003 Å
• b: 29.346 ± 0.008 Å
• c: 18.875 ± 0.005 Å
• α: 90°
• β: 104.227 ± 0.003°
• γ: 90°
• Cell volume: 6562 ± 3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No